First of all, I would like to thank for such an excellent screening tool like screenmd/generatemd. However, I have a question that I have a set of seven active compounds with known IC50 and Kd value. I used it as a query for a screening based on pharmacophoric fingerprints (PF), I got a good hits according to a dissimilarity metrics used ( two hundred of compounds out of thirteen millions). The main point is that is it possible to employ the biological activities I have posssessed like IC50 or Kd value in to screenmd. Do I need a new descriptor or a specific XML configuration file?
Many thanks for your kind reply,